Pyriproxyfen_CONF435_octanol

Title:	Pyriproxyfen_CONF435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349156
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF435_octanol
O	1.883075	0.938638	0.412630
O	3.836172	-1.034418	0.869021
O	-3.294742	2.359669	-0.783607
N	3.822958	-2.319629	-1.037495
C	4.095957	0.137277	0.090113
C	2.827983	0.621427	-0.589013
C	4.699170	1.156655	1.034701
C	0.631132	1.282126	0.049502
C	-0.248384	1.578452	1.092732
C	0.179786	1.356337	-1.263640
C	-2.010510	1.975711	-0.484273
C	3.665181	-2.215954	0.264598
C	-1.557563	1.929046	0.830152
C	-1.145338	1.691628	-1.523363
C	-4.341608	1.695139	-0.212452
C	3.325261	-3.297457	1.085156
C	-4.270546	0.362020	0.177333
C	-5.526042	2.408629	-0.065410
C	3.146395	-4.524795	0.486498
C	3.645320	-3.514392	-1.600993
C	3.307826	-4.647744	-0.892663
C	-5.390597	-0.244992	0.729195
C	-6.638076	1.785379	0.479762
C	-6.576164	0.458600	0.886979
H	4.813076	-0.090369	-0.703023
H	3.069029	1.500574	-1.197895
H	2.441658	-0.149813	-1.261253
H	4.035140	1.398944	1.863421
H	5.639006	0.791148	1.447667
H	4.915478	2.077869	0.494275
H	0.105674	1.535810	2.115322
H	0.832979	1.149859	-2.100617
H	-2.224175	2.164591	1.650795
H	-1.495280	1.736977	-2.547242
H	3.207910	-3.160246	2.152005
H	-3.357144	-0.206392	0.054860
H	-5.571121	3.445059	-0.377937
H	2.880180	-5.384566	1.087541
H	3.784252	-3.556846	-2.675323
H	3.171206	-5.593481	-1.397735
H	-5.330118	-1.282031	1.034893
H	-7.556848	2.346828	0.593753
H	-7.443522	-0.022367	1.320257

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.413069
O1	C8	1.348038
O2	C5	1.430753
O2	C12	1.338130
O3	C11	1.373418
O3	C15	1.365191
N4	C12	1.315708
N4	C20	1.332871
C5	H25	1.093228
C5	C6	1.517686
C5	C7	1.515006
C6	H26	1.096239
C6	H27	1.093602
C7	H30	1.089718
C7	H28	1.089228
C7	H29	1.089692
C8	C10	1.390526
C8	C9	1.396312
C9	H31	1.082989
C9	C13	1.380512
C10	H32	1.081584
C10	C14	1.391341
C11	C14	1.381642
C11	C13	1.391061
C12	C16	1.399468
C13	H33	1.083193
C14	H34	1.082979
C15	C18	1.390530
C15	C17	1.390751
C16	H35	1.082019
C16	C19	1.377223
C17	H36	1.082772
C17	C22	1.388355
C18	C23	1.386460
C18	H37	1.083463
C19	H38	1.082280
C19	C21	1.394009
C20	H39	1.084108
C20	C21	1.378449
C21	H40	1.080824
C22	C24	1.387626
C22	H41	1.082848
C23	H42	1.082756
C23	C24	1.389245
C24	H43	1.082298

Solvation input


CPCM Dielectric	-0.02354933Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07826178	Eh
Nuclear Repulsion	1860.18575080	Eh
Electronic Energy	-2914.26401257	Eh
One Electron Energy	-5127.55768997	Eh
Two Electron Energy	2213.29367740	Eh
Potential Energy	-2103.56697828	Eh
Kinetic Energy	1049.48871651	Eh
Virial Ratio	2.00437312
Dispersion correction	-0.017601045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60608	-5.09308	0.51299
y	-1.32746	0.42400	-0.90346
z	1.35326	-1.51380	-0.16054
μ [Debye]			2.67212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07826178	Eh
Final Single Point Energy	-1054.09586282
CPCM Dielectric	-0.02354933	Eh
Nuclear Repulsion	1860.1857508	Eh
Dispersion correction	-0.017601045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License